Permethrin_trans_CONF55_water

Title:	Permethrin_trans_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410905
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF55_water
Cl	1.996925	0.674145	-1.509302
Cl	3.809791	0.843036	0.728609
O	-1.634635	-2.617761	-0.822947
O	-2.023048	-2.847915	1.361344
O	-1.385204	2.452957	-0.943355
C	1.220534	-3.584325	-0.274157
C	1.157369	-2.084692	-0.262081
C	0.215545	-2.896033	0.620908
C	2.343020	-4.288909	0.451000
C	0.809373	-4.303530	-1.536211
C	2.177641	-1.247716	0.376599
C	-1.244860	-2.800968	0.434900
C	2.592186	-0.070293	-0.076138
C	-2.972830	-2.147324	-1.032913
C	-3.104314	-0.736684	-0.532984
C	-2.183825	0.222027	-0.951794
C	-4.099878	-0.381219	0.366469
C	-2.276976	1.515565	-0.473925
C	-4.186976	0.924949	0.832981
C	-3.273452	1.881853	0.421074
C	-0.402868	2.916039	-0.109881
C	-0.056471	2.296689	1.084802
C	0.274579	4.051420	-0.539913
C	0.978073	2.827519	1.844859
C	1.305549	4.565700	0.229947
C	1.661999	3.960028	1.428478
H	0.690949	-1.653479	-1.139642
H	0.472398	-2.923282	1.673731
H	3.248111	-4.293404	-0.158518
H	2.585272	-3.834176	1.410849
H	2.067487	-5.326895	0.644159
H	1.697353	-4.503744	-2.138149
H	0.349226	-5.264800	-1.301845
H	0.118930	-3.738057	-2.156300
H	2.630460	-1.604757	1.293728
H	-3.114002	-2.198349	-2.111643
H	-3.703921	-2.809096	-0.566891
H	-1.393968	-0.031563	-1.649436
H	-4.808488	-1.125588	0.707282
H	-4.965926	1.196428	1.532959
H	-3.335324	2.898961	0.787042
H	-0.567851	1.406275	1.426456
H	-0.003487	4.522042	-1.474673
H	1.249572	2.341582	2.772851
H	1.830021	5.449145	-0.110467
H	2.465956	4.365116	2.028067

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721186
Cl2	C13	1.721729
O3	C14	1.433933
O3	C12	1.329537
O4	C12	1.210818
O5	C21	1.368981
O5	C18	1.376345
C6	C7	1.501011
C6	C10	1.509665
C6	C9	1.510717
C6	C8	1.511585
C7	H27	1.083331
C7	C11	1.466082
C7	C8	1.524787
C8	C12	1.475269
C8	H28	1.084044
C9	H30	1.089394
C9	H29	1.091202
C9	H31	1.091166
C10	H32	1.091294
C10	H33	1.091193
C10	H34	1.086730
C11	H35	1.083351
C11	C13	1.327834
C14	C15	1.502372
C14	H36	1.089124
C14	H37	1.090694
C15	C17	1.387991
C15	C16	1.393495
C16	H38	1.083922
C16	C18	1.382128
C17	H39	1.082759
C17	C19	1.389710
C18	C20	1.388580
C19	C20	1.385590
C19	H40	1.081866
C20	H41	1.082714
C21	C23	1.390306
C21	C22	1.389551
C22	H42	1.082162
C22	C24	1.389154
C23	C25	1.385665
C23	H43	1.082858
C24	C26	1.386977
C24	H44	1.082135
C25	H45	1.082325
C25	C26	1.389378
C26	H46	1.081642

Solvation input


CPCM Dielectric	-0.03221645Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43273657	Eh
Nuclear Repulsion	2699.21074061	Eh
Electronic Energy	-4657.64347718	Eh
One Electron Energy	-8052.67891780	Eh
Two Electron Energy	3395.03544062	Eh
Potential Energy	-3911.00131141	Eh
Kinetic Energy	1952.56857484	Eh
Virial Ratio	2.00300331
Dispersion correction	-0.028272848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.76961	10.95733	0.18772
y	-17.97543	16.85131	-1.12413
z	2.62767	-2.93816	-0.31049
μ [Debye]			3.00245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43273657	Eh
Final Single Point Energy	-1958.46100942
CPCM Dielectric	-0.03221645	Eh
Nuclear Repulsion	2699.21074061	Eh
Dispersion correction	-0.028272848	Eh

Report data

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